V2(OF)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-808843 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

V2(OF)3

MP-ID

mp-808843

Elements

Sites

Density

3.2636

g/cm³

Volume

105.26

Å³

Cell a

5.1853

Cell b

5.2495

Cell c

5.3489

α Angle

119.19

β Angle

89.77

γ Angle

119.43

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
20.63	4.3048	5.0	(0,1,-1)
23.44	3.7953	39.7	(0,1,0)
23.86	3.7291	46.8	(1,-1,1)
23.95	3.7149	100.0	(1,0,-1)
33.22	2.6971	14.4	(1,0,1)
33.44	2.6794	42.9	(1,-1,-1)
33.53	2.6730	32.4	(0,1,-2)
34.08	2.6309	41.5	(1,1,-1)
34.17	2.6243	26.3	(1,-2,1)
34.60	2.5926	39.1	(2,-1,0)
39.32	2.2917	1.1	(1,-1,2)
39.50	2.2813	1.0	(1,0,-2)
39.53	2.2795	4.9	(1,1,0)
39.74	2.2683	2.0	(1,-2,0)
39.92	2.2585	1.8	(0,2,-1)
40.07	2.2501	10.2	(1,-2,2)
40.12	2.2475	9.7	(1,1,-2)
40.16	2.2455	7.7	(2,-1,1)
40.41	2.2322	6.0	(2,-1,-1)
40.63	2.2204	1.1	(2,-2,1)
40.64	2.2199	4.4	(0,0,2)
41.98	2.1524	24.5	(0,2,-2)
42.09	2.1471	1.4	(2,0,0)
42.34	2.1345	16.8	(2,-2,0)

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Energy Properties

Formation Energy/atom

3.94225

eV/atom

Energy/atom

-0.90218

eV/atom

Energy above Hull

6.6058

eV/atom

Uncorrected Energy

-0.0463

eV/atom

Volume/atom

13.16

Å³

c/a Ratio

1.0316

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.2917

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021770

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.375

Element Family

Metalloid-Nonmetal

Solute Fraction

0.625

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0822

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9974

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.128%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9305

smaller = more stable mixing

VEC

4.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9851

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.202

Family

O-rich Multi-Component

Matrix Element

O · 0.375

Related Tasks

Related computation task IDs (2)

aaabuanj aaabwbzk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-808843

Reference Citation

The crystal structure and related material properties of V2(OF)3 were obtained from the Materials Project database (MP-ID: mp-808843, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_V2(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18526400
_cell_length_b   5.24953512
_cell_length_c   5.34885274
_cell_angle_alpha   119.19009683
_cell_angle_beta   89.76991016
_cell_angle_gamma   119.42559147
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2(OF)3
_chemical_formula_sum   'V2 O3 F3'
_cell_volume   105.26166219
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  V  V0  1  0.98366500  0.05376700  0.97761300  1.0
  V  V1  1  0.49031700  0.08842700  0.45640400  1.0
  O  O2  1  0.18682700  0.41052200  0.26076600  1.0
  O  O3  1  0.74950000  0.54380900  0.26584100  1.0
  O  O4  1  0.82568500  0.55038000  0.75922500  1.0
  F  F5  1  0.33934600  0.98378100  0.26224000  1.0
  F  F6  1  0.26062900  0.41309400  0.75109400  1.0
  F  F7  1  0.66402800  0.95622100  0.76681800  1.0

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